9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate

C62H56ClN3O7 — CID 176723898

IUPAC9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCc1ccc(C(OC(=O)CC2(NC(=O)[C@@H]3C[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)CN3C(=O)OCC3c4ccccc4-c4ccccc43)CCCC2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C62H56ClN3O7/c1-40-29-31-42(32-30-40)62(41-17-3-2-4-18-41,54-27-13-14-28-55(54)63)73-57(67)36-61(33-15-16-34-61)65-58(68)56-35-43(64-59(69)71-38-52-48-23-9-5-19-44(48)45-20-6-10-24-49(45)52)37-66(56)60(70)72-39-53-50-25-11-7-21-46(50)47-22-8-12-26-51(47)53/h2-14,17-32,43,52-53,56H,15-16,33-39H2,1H3,(H,64,69)(H,65,68)/t43-,56-,62?/m0/s1
InChIKeyJHAJQOKIXVUHKY-RLFKKVLSSA-N
MW990.60 g/mol
LogP12.23
Rot. Bonds13

About 9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate (PubChem CID 176723898) has the molecular formula C62H56ClN3O7 and a molecular weight of 990.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
PubChem CID176723898
Molecular FormulaC62H56ClN3O7
Molecular Weight990.60 g/mol
Exact Mass989.38
IUPAC Name9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCc1ccc(C(OC(=O)CC2(NC(=O)[C@@H]3C[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)CN3C(=O)OCC3c4ccccc4-c4ccccc43)CCCC2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C62H56ClN3O7/c1-40-29-31-42(32-30-40)62(41-17-3-2-4-18-41,54-27-13-14-28-55(54)63)73-57(67)36-61(33-15-16-34-61)65-58(68)56-35-43(64-59(69)71-38-52-48-23-9-5-19-44(48)45-20-6-10-24-49(45)52)37-66(56)60(70)72-39-53-50-25-11-7-21-46(50)47-22-8-12-26-51(47)53/h2-14,17-32,43,52-53,56H,15-16,33-39H2,1H3,(H,64,69)(H,65,68)/t43-,56-,62?/m0/s1
InChIKeyJHAJQOKIXVUHKY-RLFKKVLSSA-N
XLogP12.23
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.60
LogP ≤ 512.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate
CID 170523615
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 176765633
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 25418866
[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 121233561
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121336637
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate
CID 59963061
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 77431489
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate
CID 168737519
[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 170341958

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate (CID 176723898) is 9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate is Cc1ccc(C(OC(=O)CC2(NC(=O)[C@@H]3C[C@H](NC(=O)OCC4c5ccccc5-c5ccccc54)CN3C(=O)OCC3c4ccccc4-c4ccccc43)CCCC2)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The InChIKey is JHAJQOKIXVUHKY-RLFKKVLSSA-N. The full InChI is InChI=1S/C62H56ClN3O7/c1-40-29-31-42(32-30-40)62(41-17-3-2-4-18-41,54-27-13-14-28-55(54)63)73-57(67)36-61(33-15-16-34-61)65-58(68)56-35-43(64-59(69)71-38-52-48-23-9-5-19-44(48)45-20-6-10-24-49(45)52)37-66(56)60(70)72-39-53-50-25-11-7-21-46(50)47-22-8-12-26-51(47)53/h2-14,17-32,43,52-53,56H,15-16,33-39H2,1H3,(H,64,69)(H,65,68)/t43-,56-,62?/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate has a molecular weight of 990.60 g/mol, XLogP of 12.23, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 176723898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).